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v0.0.10: Prepare release v.0.0.10 (#11)

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@TieuLongPhan TieuLongPhan released this 11 Nov 09:02
· 5 commits to main since this release
v0.0.10
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Changelog v0.0.10

New Release Highlights

Improvements

  • Unified Graph Descriptors and Fingerprints
    Combined the functionalities of graph descriptors and graph fingerprints into a cohesive module, simplifying the codebase and enhancing efficiency in graph property calculations and structural comparisons.

  • Parallel Processing for Descriptor Computation
    Introduced parallel processing using joblib to handle graph descriptor computation across multiple entries simultaneously. This significantly reduces runtime on multi-core systems, particularly beneficial for large datasets. Users can specify the number of parallel jobs (n_jobs) and verbosity levels for flexible performance tuning.

  • MØD Rule Application (Preliminary)
    Added preliminary support for applying MØD (Modeling Organic Databases) rules within the graph transformation pipeline. While not fully tested due to dependency conflicts in conda, this feature provides a framework for chemical rule applications in future updates.

Bug Fixes

  • Adapted MolToGraph for Unsanitized RDKit Molecules
    Updated MolToGraph to handle unsanitized RDKit Mol objects, allowing more flexibility with RDKit molecule inputs without requiring pre-sanitization. This fix addresses compatibility issues and expands support for RDKit functionalities within the graph processing pipeline.
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